#------------------------------------------------------------------------------
#$Date: 2023-05-18 10:14:51 +0300 (Thu, 18 May 2023) $
#$Revision: 283850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/76/9017658.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9017658
loop_
_publ_author_name
'Haring, M. M. M.'
'McDonald, A. M.'
_publ_section_title
;
 Franconite, NaNb2O5(OH)*3H2O: structure determination and the role of H bonding,
 with comments on the crystal chemistry of franconite-related minerals
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              591
_journal_page_last               607
_journal_volume                  78
_journal_year                    2014
_chemical_compound_source        'Poudrette quarry, Quebec, Canada'
_chemical_formula_sum
'Al0.01 Ca0.13 H7 Na0.73 Nb1.96 O9 Si0.02 Ti0.02'
_chemical_name_mineral           Franconite
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.91
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.119
_cell_length_b                   6.436
_cell_length_c                   12.682
_cell_volume                     813.603
_database_code_amcsd             0020435
_exptl_crystal_density_diffrn    2.914
_cod_data_source_file            inputs/fixed/downloads/18/18565.cif
_cod_data_source_block           18565
_cod_original_formula_sum        'Na.73 Ca.13 Nb1.96 Ti.02 Si.02 Al.01 O9 H7'
_cod_database_code               9017658
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Na1 0.52880 0.24540 0.33950 0.73000 0.03040 Na 0
Ca1 0.52880 0.24540 0.33950 0.13000 0.03040 Ca 0
Nb1 0.16333 0.27420 0.40382 0.98000 0.01200 Nb 0
Ti1 0.16333 0.27420 0.40382 0.01000 0.01200 Ti 0
Si1 0.16333 0.27420 0.40382 0.01000 0.01200 Si 0
Al1 0.16333 0.27420 0.40382 0.00500 0.01200 Al 0
Nb2 -0.00108 0.18674 0.60733 0.98000 0.01190 Nb 0
Ti2 -0.00108 0.18674 0.60733 0.01000 0.01190 Ti 0
Si2 -0.00108 0.18674 0.60733 0.01000 0.01190 Si 0
Al2 -0.00108 0.18674 0.60733 0.00500 0.01190 Al 0
O1 0.17100 0.25160 0.55860 1.00000 0.01470 O 0
O2 -0.16730 0.02870 0.61700 1.00000 0.01600 O 0
O3 0.07290 0.19630 0.74890 1.00000 0.01910 O 0
O4 -0.08450 0.43910 0.58620 1.00000 0.01790 O 0
O5 0.32900 0.33950 0.39590 1.00000 0.02230 O 0
O6 0.04830 -0.13830 0.57140 1.00000 0.01340 O 0
Ow7 0.74210 0.38540 0.31780 1.00000 0.02800 O 0
Ow8 0.60840 0.25360 0.52860 1.00000 0.03100 O 0
Ow9 0.43350 0.37800 0.16410 1.00000 0.03700 O 0
H1 0.12400 -0.20000 0.61900 1.00000 0.01000 H 0
H2 0.78000 0.50000 0.36400 1.00000 0.07000 H 0
H3 0.78000 0.41000 0.25400 1.00000 0.07000 H 0
H4 0.60000 0.39500 0.55300 1.00000 0.06000 H 0
H5 0.68000 0.17000 0.57000 1.00000 0.11000 H 0
H6 0.34700 0.32000 0.13300 1.00000 0.02000 H 0
H7 0.51100 0.37000 0.12800 1.00000 0.08000 H 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T08:47:04+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020435
